1-[(4-chlorophenyl)methyl]-5-methyl-4-sulfanylidenepyrimidin-2-one

C12H11ClN2OS — CID 57116984

IUPAC1-[(4-chlorophenyl)methyl]-5-methyl-4-sulfanylidenepyrimidin-2-one
SMILESCc1cn(Cc2ccc(Cl)cc2)c(=O)[nH]c1=S
InChIInChI=1S/C12H11ClN2OS/c1-8-6-15(12(16)14-11(8)17)7-9-2-4-10(13)5-3-9/h2-6H,7H2,1H3,(H,14,16,17)
InChIKeyWADYYDBARZOPCW-UHFFFAOYSA-N
MW266.75 g/mol
LogP2.92
Rot. Bonds2

About 1-[(4-chlorophenyl)methyl]-5-methyl-4-sulfanylidenepyrimidin-2-one

1-[(4-chlorophenyl)methyl]-5-methyl-4-sulfanylidenepyrimidin-2-one (PubChem CID 57116984) has the molecular formula C12H11ClN2OS and a molecular weight of 266.75 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-5-methyl-4-sulfanylidenepyrimidin-2-one.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-5-methyl-4-sulfanylidenepyrimidin-2-one
PubChem CID57116984
Molecular FormulaC12H11ClN2OS
Molecular Weight266.75 g/mol
Exact Mass266.03
IUPAC Name1-[(4-chlorophenyl)methyl]-5-methyl-4-sulfanylidenepyrimidin-2-one
SMILESCc1cn(Cc2ccc(Cl)cc2)c(=O)[nH]c1=S
InChIInChI=1S/C12H11ClN2OS/c1-8-6-15(12(16)14-11(8)17)7-9-2-4-10(13)5-3-9/h2-6H,7H2,1H3,(H,14,16,17)
InChIKeyWADYYDBARZOPCW-UHFFFAOYSA-N
XLogP2.92
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.75
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-5-methyl-4-sulfanylidenepyrimidin-2-one?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-5-methyl-4-sulfanylidenepyrimidin-2-one (CID 57116984) is 1-[(4-chlorophenyl)methyl]-5-methyl-4-sulfanylidenepyrimidin-2-one.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-5-methyl-4-sulfanylidenepyrimidin-2-one?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-5-methyl-4-sulfanylidenepyrimidin-2-one is Cc1cn(Cc2ccc(Cl)cc2)c(=O)[nH]c1=S.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-5-methyl-4-sulfanylidenepyrimidin-2-one?
The InChIKey is WADYYDBARZOPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2OS/c1-8-6-15(12(16)14-11(8)17)7-9-2-4-10(13)5-3-9/h2-6H,7H2,1H3,(H,14,16,17).
What are the key properties of 1-[(4-chlorophenyl)methyl]-5-methyl-4-sulfanylidenepyrimidin-2-one?
1-[(4-chlorophenyl)methyl]-5-methyl-4-sulfanylidenepyrimidin-2-one has a molecular weight of 266.75 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-5-methyl-4-sulfanylidenepyrimidin-2-one is sourced from PubChem (CID 57116984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).